3-[[1-[(3R,4R)-1-[2-[6-(cyclopropylmethoxy)-3-pyridinyl]-4-methyl-1,3-thiazole-5-carbonyl]-3-phenylpiperidine-4-carbonyl]-4-hydroxypiperidin-4-yl]methyl]-7-methylpyrrolo[2,3-d]pyrimidin-4-one

C39H43N7O5S — CID 138539723

IUPAC3-[[1-[(3R,4R)-1-[2-[6-(cyclopropylmethoxy)-3-pyridinyl]-4-methyl-1,3-thiazole-5-carbonyl]-3-phenylpiperidine-4-carbonyl]-4-hydroxypiperidin-4-yl]methyl]-7-methylpyrrolo[2,3-d]pyrimidin-4-one
SMILESCc1nc(-c2ccc(OCC3CC3)nc2)sc1C(=O)N1CC[C@@H](C(=O)N2CCC(O)(Cn3cnc4c(ccn4C)c3=O)CC2)[C@H](c2ccccc2)C1
InChIInChI=1S/C39H43N7O5S/c1-25-33(52-35(42-25)28-10-11-32(40-20-28)51-22-26-8-9-26)38(49)45-17-13-29(31(21-45)27-6-4-3-5-7-27)36(47)44-18-14-39(50,15-19-44)23-46-24-41-34-30(37(46)48)12-16-43(34)2/h3-7,10-12,16,20,24,26,29,31,50H,8-9,13-15,17-19,21-23H2,1-2H3/t29-,31+/m1/s1
InChIKeyMHXRUBJASCCEOB-VEEOACQBSA-N
MW721.88 g/mol
LogP4.65
Rot. Bonds9

About 3-[[1-[(3R,4R)-1-[2-[6-(cyclopropylmethoxy)-3-pyridinyl]-4-methyl-1,3-thiazole-5-carbonyl]-3-phenylpiperidine-4-carbonyl]-4-hydroxypiperidin-4-yl]methyl]-7-methylpyrrolo[2,3-d]pyrimidin-4-one

3-[[1-[(3R,4R)-1-[2-[6-(cyclopropylmethoxy)-3-pyridinyl]-4-methyl-1,3-thiazole-5-carbonyl]-3-phenylpiperidine-4-carbonyl]-4-hydroxypiperidin-4-yl]methyl]-7-methylpyrrolo[2,3-d]pyrimidin-4-one (PubChem CID 138539723) has the molecular formula C39H43N7O5S and a molecular weight of 721.88 g/mol. Its IUPAC name is 3-[[1-[(3R,4R)-1-[2-[6-(cyclopropylmethoxy)-3-pyridinyl]-4-methyl-1,3-thiazole-5-carbonyl]-3-phenylpiperidine-4-carbonyl]-4-hydroxypiperidin-4-yl]methyl]-7-methylpyrrolo[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name3-[[1-[(3R,4R)-1-[2-[6-(cyclopropylmethoxy)-3-pyridinyl]-4-methyl-1,3-thiazole-5-carbonyl]-3-phenylpiperidine-4-carbonyl]-4-hydroxypiperidin-4-yl]methyl]-7-methylpyrrolo[2,3-d]pyrimidin-4-one
PubChem CID138539723
Molecular FormulaC39H43N7O5S
Molecular Weight721.88 g/mol
Exact Mass721.30
IUPAC Name3-[[1-[(3R,4R)-1-[2-[6-(cyclopropylmethoxy)-3-pyridinyl]-4-methyl-1,3-thiazole-5-carbonyl]-3-phenylpiperidine-4-carbonyl]-4-hydroxypiperidin-4-yl]methyl]-7-methylpyrrolo[2,3-d]pyrimidin-4-one
SMILESCc1nc(-c2ccc(OCC3CC3)nc2)sc1C(=O)N1CC[C@@H](C(=O)N2CCC(O)(Cn3cnc4c(ccn4C)c3=O)CC2)[C@H](c2ccccc2)C1
InChIInChI=1S/C39H43N7O5S/c1-25-33(52-35(42-25)28-10-11-32(40-20-28)51-22-26-8-9-26)38(49)45-17-13-29(31(21-45)27-6-4-3-5-7-27)36(47)44-18-14-39(50,15-19-44)23-46-24-41-34-30(37(46)48)12-16-43(34)2/h3-7,10-12,16,20,24,26,29,31,50H,8-9,13-15,17-19,21-23H2,1-2H3/t29-,31+/m1/s1
InChIKeyMHXRUBJASCCEOB-VEEOACQBSA-N
XLogP4.65
TPSA135.68 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500721.88
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze 3-[[1-[(3R,4R)-1-[2-[6-(cyclopropylmethoxy)-3-pyridinyl]-4-methyl-1,3-thiazole-5-carbonyl]-3-phenylpiperidine-4-carbonyl]-4-hydroxypiperidin-4-yl]methyl]-7-methylpyrrolo[2,3-d]pyrimidin-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[[1-[(3R,4R)-1-[2-[6-(cyclopropylmethoxy)-3-pyridinyl]-4-methyl-1,3-thiazole-5-carbonyl]-3-phenylpiperidine-4-carbonyl]-4-hydroxypiperidin-4-yl]methyl]-7-methylpyrrolo[2,3-d]pyrimidin-4-one?
The IUPAC name of 3-[[1-[(3R,4R)-1-[2-[6-(cyclopropylmethoxy)-3-pyridinyl]-4-methyl-1,3-thiazole-5-carbonyl]-3-phenylpiperidine-4-carbonyl]-4-hydroxypiperidin-4-yl]methyl]-7-methylpyrrolo[2,3-d]pyrimidin-4-one (CID 138539723) is 3-[[1-[(3R,4R)-1-[2-[6-(cyclopropylmethoxy)-3-pyridinyl]-4-methyl-1,3-thiazole-5-carbonyl]-3-phenylpiperidine-4-carbonyl]-4-hydroxypiperidin-4-yl]methyl]-7-methylpyrrolo[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 3-[[1-[(3R,4R)-1-[2-[6-(cyclopropylmethoxy)-3-pyridinyl]-4-methyl-1,3-thiazole-5-carbonyl]-3-phenylpiperidine-4-carbonyl]-4-hydroxypiperidin-4-yl]methyl]-7-methylpyrrolo[2,3-d]pyrimidin-4-one?
The canonical SMILES for 3-[[1-[(3R,4R)-1-[2-[6-(cyclopropylmethoxy)-3-pyridinyl]-4-methyl-1,3-thiazole-5-carbonyl]-3-phenylpiperidine-4-carbonyl]-4-hydroxypiperidin-4-yl]methyl]-7-methylpyrrolo[2,3-d]pyrimidin-4-one is Cc1nc(-c2ccc(OCC3CC3)nc2)sc1C(=O)N1CC[C@@H](C(=O)N2CCC(O)(Cn3cnc4c(ccn4C)c3=O)CC2)[C@H](c2ccccc2)C1.
What is the InChIKey of 3-[[1-[(3R,4R)-1-[2-[6-(cyclopropylmethoxy)-3-pyridinyl]-4-methyl-1,3-thiazole-5-carbonyl]-3-phenylpiperidine-4-carbonyl]-4-hydroxypiperidin-4-yl]methyl]-7-methylpyrrolo[2,3-d]pyrimidin-4-one?
The InChIKey is MHXRUBJASCCEOB-VEEOACQBSA-N. The full InChI is InChI=1S/C39H43N7O5S/c1-25-33(52-35(42-25)28-10-11-32(40-20-28)51-22-26-8-9-26)38(49)45-17-13-29(31(21-45)27-6-4-3-5-7-27)36(47)44-18-14-39(50,15-19-44)23-46-24-41-34-30(37(46)48)12-16-43(34)2/h3-7,10-12,16,20,24,26,29,31,50H,8-9,13-15,17-19,21-23H2,1-2H3/t29-,31+/m1/s1.
What are the key properties of 3-[[1-[(3R,4R)-1-[2-[6-(cyclopropylmethoxy)-3-pyridinyl]-4-methyl-1,3-thiazole-5-carbonyl]-3-phenylpiperidine-4-carbonyl]-4-hydroxypiperidin-4-yl]methyl]-7-methylpyrrolo[2,3-d]pyrimidin-4-one?
3-[[1-[(3R,4R)-1-[2-[6-(cyclopropylmethoxy)-3-pyridinyl]-4-methyl-1,3-thiazole-5-carbonyl]-3-phenylpiperidine-4-carbonyl]-4-hydroxypiperidin-4-yl]methyl]-7-methylpyrrolo[2,3-d]pyrimidin-4-one has a molecular weight of 721.88 g/mol, XLogP of 4.65, 9 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-[(3R,4R)-1-[2-[6-(cyclopropylmethoxy)-3-pyridinyl]-4-methyl-1,3-thiazole-5-carbonyl]-3-phenylpiperidine-4-carbonyl]-4-hydroxypiperidin-4-yl]methyl]-7-methylpyrrolo[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 138539723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).